Disulfoton_CONF141_water

Title:	Disulfoton_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384522
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C8H19O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Disulfoton_CONF141_water
S	-0.297846	-0.158711	-1.954382
S	-1.968684	-1.724059	0.746655
S	0.081725	1.603359	0.955207
P	0.841096	0.331983	-0.282530
O	1.338643	-1.068051	0.300885
O	2.208485	0.794944	-0.994135
C	-2.024347	0.055015	-1.415652
C	-2.654513	-1.196249	-0.840448
C	1.623893	-1.256220	1.699447
C	2.322151	2.073098	-1.644672
C	-2.751656	-0.534538	1.872321
C	2.940248	-0.634981	2.097539
C	3.777891	2.459076	-1.680894
C	-4.205835	-0.841810	2.169665
H	-2.556439	0.345797	-2.323020
H	-2.074018	0.901066	-0.729744
H	-2.534374	-2.033923	-1.528083
H	-3.729292	-1.030536	-0.735199
H	0.800483	-0.858183	2.295254
H	1.643339	-2.336147	1.836889
H	1.910257	1.994189	-2.652810
H	1.739717	2.819967	-1.099933
H	-2.155646	-0.565780	2.785464
H	-2.628365	0.468140	1.462401
H	3.150099	-0.880503	3.139038
H	3.762246	-1.016168	1.491840
H	2.919834	0.451885	2.012917
H	4.186555	2.562967	-0.676006
H	4.374953	1.729983	-2.228395
H	3.880001	3.419764	-2.185377
H	-4.622266	-0.083372	2.835719
H	-4.813636	-0.847473	1.264115
H	-4.316388	-1.811221	2.654916

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C7	1.821185
S1	P4	2.081600
S2	C11	1.815249
S2	C8	1.807717
S3	P4	1.930035
P4	O6	1.609493
P4	O5	1.596252
O5	C9	1.439705
O6	C10	1.438679
C7	H16	1.090293
C7	H15	1.091326
C7	C8	1.514474
C8	H17	1.090400
C8	H18	1.092560
C9	H19	1.091523
C9	H20	1.088812
C9	C12	1.509041
C10	C13	1.506476
C10	H22	1.092604
C10	H21	1.091891
C11	H24	1.090229
C11	C14	1.515739
C11	H23	1.090887
C12	H25	1.090430
C12	H27	1.090346
C12	H26	1.089888
C13	H28	1.089770
C13	H30	1.089886
C13	H29	1.089870
C14	H32	1.090631
C14	H33	1.089701
C14	H31	1.091912

Solvation input


CPCM Dielectric	-0.01956916Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2002.87102910	Eh
Nuclear Repulsion	1580.37214893	Eh
Electronic Energy	-3583.24317803	Eh
One Electron Energy	-5905.01740535	Eh
Two Electron Energy	2321.77422732	Eh
Potential Energy	-4000.75817793	Eh
Kinetic Energy	1997.88714883	Eh
Virial Ratio	2.00249458
Dispersion correction	-0.015749765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63362	0.92446	-0.70917
y	2.63399	-2.22014	0.41385
z	6.97680	-7.26480	-0.28800
μ [Debye]			2.21170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2002.8710291	Eh
Final Single Point Energy	-2002.88677887
CPCM Dielectric	-0.01956916	Eh
Nuclear Repulsion	1580.37214893	Eh
Dispersion correction	-0.015749765	Eh

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